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- PDB-2ok4: Crystal structure of aromatic amine dehydrogenase TTQ-phenylaceta... -

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Basic information

Entry
Database: PDB / ID: 2ok4
TitleCrystal structure of aromatic amine dehydrogenase TTQ-phenylacetaldehyde adduct oxidized with ferricyanide
Components
  • Aromatic amine dehydrogenase, large subunitAralkylamine dehydrogenase (azurin)
  • Aromatic amine dehydrogenase, small subunitAralkylamine dehydrogenase (azurin)
KeywordsOXIDOREDUCTASE / TTQ
Function / homology
Function and homology information


aralkylamine dehydrogenase (azurin) / aralkylamine dehydrogenase (azurin) activity / amine dehydrogenase activity / amine metabolic process / periplasmic space
Similarity search - Function
Amine dehydrogenase heavy chain / Methylamine/Aralkylamine dehydrogenase light chain, C-terminal domain / Amine dehydrogenase light chain / Methylamine/Aralkylamine dehydrogenase light chain superfamily / Methylamine dehydrogenase, L chain / Methylamine dehydrogenase heavy chain (MADH) / Electron Transport Ethylamine Dehydrogenase / Methylamine/Aralkylamine dehydrogenase light chain / Quinoprotein amine dehydrogenase, beta chain-like / YVTN repeat-like/Quinoprotein amine dehydrogenase ...Amine dehydrogenase heavy chain / Methylamine/Aralkylamine dehydrogenase light chain, C-terminal domain / Amine dehydrogenase light chain / Methylamine/Aralkylamine dehydrogenase light chain superfamily / Methylamine dehydrogenase, L chain / Methylamine dehydrogenase heavy chain (MADH) / Electron Transport Ethylamine Dehydrogenase / Methylamine/Aralkylamine dehydrogenase light chain / Quinoprotein amine dehydrogenase, beta chain-like / YVTN repeat-like/Quinoprotein amine dehydrogenase / 7 Propeller / Methylamine Dehydrogenase; Chain H / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence / WD40/YVTN repeat-like-containing domain superfamily / Sandwich / Mainly Beta
Similarity search - Domain/homology
PHENYLACETALDEHYDE / Aralkylamine dehydrogenase light chain / Aralkylamine dehydrogenase heavy chain / Aralkylamine dehydrogenase light chain / Aralkylamine dehydrogenase heavy chain
Similarity search - Component
Biological speciesAlcaligenes faecalis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.45 Å
AuthorsRoujeinikova, A. / Leys, D.
CitationJournal: J.Biol.Chem. / Year: 2007
Title: New insights into the reductive half-reaction mechanism of aromatic amine dehydrogenase revealed by reaction with carbinolamine substrates.
Authors: Roujeinikova, A. / Hothi, P. / Masgrau, L. / Sutcliffe, M.J. / Scrutton, N.S. / Leys, D.
History
DepositionJan 16, 2007Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 1, 2007Provider: repository / Type: Initial release
Revision 1.1Feb 6, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Derived calculations / Version format compliance
Revision 1.3Dec 27, 2023Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
D: Aromatic amine dehydrogenase, small subunit
H: Aromatic amine dehydrogenase, small subunit
A: Aromatic amine dehydrogenase, large subunit
B: Aromatic amine dehydrogenase, large subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)109,3046
Polymers109,0644
Non-polymers2402
Water18,9341051
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11560 Å2
ΔGint-38 kcal/mol
Surface area32000 Å2
MethodPISA, PQS
Unit cell
Length a, b, c (Å)70.807, 88.957, 81.016
Angle α, β, γ (deg.)90.00, 90.31, 90.00
Int Tables number4
Space group name H-MP1211
DetailsThe asymmetric unit contains a biological heterotetramer

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Components

#1: Protein Aromatic amine dehydrogenase, small subunit / Aralkylamine dehydrogenase (azurin)


Mass: 14515.914 Da / Num. of mol.: 2 / Fragment: (Residues: 48-182) / Source method: isolated from a natural source / Source: (natural) Alcaligenes faecalis (bacteria)
References: UniProt: Q0VKG6, UniProt: P84887*PLUS, EC: 1.4.99.4
#2: Protein Aromatic amine dehydrogenase, large subunit / Aralkylamine dehydrogenase (azurin)


Mass: 40016.125 Da / Num. of mol.: 2 / Fragment: (Residues: 73-433) / Source method: isolated from a natural source / Source: (natural) Alcaligenes faecalis (bacteria)
References: UniProt: Q0VKG7, UniProt: P84888*PLUS, EC: 1.4.99.4
#3: Chemical ChemComp-HY1 / PHENYLACETALDEHYDE / Phenylacetaldehyde


Mass: 120.149 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H8O
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1051 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.34 Å3/Da / Density % sol: 47.4 %
Crystal growTemperature: 292 K / Method: vapor diffusion, sitting drop / pH: 6
Details: PEG 2000 MME, AMMONIUM SULPHATE, SODIUM CACODYLATE, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K

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Data collection

Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID14-1
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthRelative weight: 1
ReflectionResolution: 1.45→15 Å / Num. all: 142062 / Num. obs: 142062

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Processing

Software
NameVersionClassification
REFMAC5.2.0005refinement
MOSFLMdata reduction
CCP4(SCALA)data scaling
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 1.45→15 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.959 / SU B: 2.248 / SU ML: 0.04 / Cross valid method: THROUGHOUT / ESU R: 0.082 / ESU R Free: 0.068 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.18769 7488 5 %RANDOM
Rwork0.15407 ---
obs0.15573 142062 100 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 15.362 Å2
Baniso -1Baniso -2Baniso -3
1--0.25 Å20 Å2-0.95 Å2
2---0.75 Å20 Å2
3---0.99 Å2
Refinement stepCycle: LAST / Resolution: 1.45→15 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7373 0 18 1051 8442
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.0227725
X-RAY DIFFRACTIONr_bond_other_d0.0020.026725
X-RAY DIFFRACTIONr_angle_refined_deg1.0991.93910520
X-RAY DIFFRACTIONr_angle_other_deg0.755315717
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.5285982
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.53924.062352
X-RAY DIFFRACTIONr_dihedral_angle_3_deg11.79151244
X-RAY DIFFRACTIONr_dihedral_angle_4_deg12.771545
X-RAY DIFFRACTIONr_chiral_restr0.0920.21142
X-RAY DIFFRACTIONr_gen_planes_refined0.0020.028719
X-RAY DIFFRACTIONr_gen_planes_other00.021572
X-RAY DIFFRACTIONr_nbd_refined0.1990.21345
X-RAY DIFFRACTIONr_nbd_other0.2040.26840
X-RAY DIFFRACTIONr_nbtor_refined0.1770.23676
X-RAY DIFFRACTIONr_nbtor_other0.0990.24034
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1290.2775
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2070.25
X-RAY DIFFRACTIONr_symmetry_vdw_other0.2250.241
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.190.230
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.2711.56126
X-RAY DIFFRACTIONr_mcbond_other0.5271.51976
X-RAY DIFFRACTIONr_mcangle_it1.53827778
X-RAY DIFFRACTIONr_scbond_it2.33833448
X-RAY DIFFRACTIONr_scangle_it3.0294.52730
X-RAY DIFFRACTIONr_rigid_bond_restr1.151317515
X-RAY DIFFRACTIONr_sphericity_free6.06831053
X-RAY DIFFRACTIONr_sphericity_bonded2.961314232
LS refinement shellResolution: 1.45→1.487 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.262 444 -
Rwork0.195 8448 -
obs--100 %

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